# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1963377'
loop_
_audit_author_name
_audit_author_address
tssysheng
;North China University of Science and Technology
China
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2019-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '0.5(C64 H64 Cd2 N8 O8), 0.7(C2 H6 O1)'
_chemical_formula_sum            'C33.40 H36.20 Cd N4 O4.70'
_chemical_formula_weight         681.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.5531(15)
_cell_length_b                   14.3534(17)
_cell_length_c                   19.165(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.030(3)
_cell_angle_gamma                90
_cell_volume                     3108.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1986
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      25.19

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             1401
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8319
_exptl_absorpt_correction_T_max  0.8913
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine--focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_reflns_number            18630
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3150
_reflns_number_gt                2735
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1372P)²+4.6344P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0170(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3150
_refine_ls_number_parameters     238
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1918
_refine_ls_wR_factor_gt          0.1781
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 0.50478(3) 0.250000 0.0390(3) Uani 1 2 d S T P A .
O1 O 0.700(4) 0.490(3) 0.280(2) 0.058(5) Uani 0.40(8) 1 d . U P A 1
O1A O 0.711(3) 0.518(3) 0.2837(15) 0.058(4) Uani 0.60(8) 1 d . U P A 2
O2 O 0.633(4) 0.363(4) 0.315(3) 0.067(4) Uani 0.32(9) 1 d . U P A 1
O2A O 0.6227(17) 0.390(2) 0.3145(11) 0.066(3) Uani 0.68(9) 1 d . U P A 2
N1 N 0.4708(3) 0.5748(2) 0.35129(18) 0.0434(8) Uani 1 1 d . . . . .
N2 N 0.3676(4) 0.6061(2) 0.4336(2) 0.0472(9) Uani 1 1 d . . . . .
C1 C 0.3638(4) 0.5824(3) 0.3660(2) 0.0433(9) Uani 1 1 d . . . . .
H1 H 0.293975 0.572183 0.332703 0.052 Uiso 1 1 calc R U . . .
C2 C 0.5484(4) 0.5965(3) 0.4145(2) 0.0440(9) Uani 1 1 d . . . . .
C3 C 0.6719(5) 0.6001(3) 0.4321(3) 0.0539(11) Uani 1 1 d . . . . .
H3 H 0.716112 0.587867 0.397813 0.065 Uiso 1 1 calc R U . . .
C4 C 0.7275(6) 0.6219(4) 0.5012(3) 0.0618(15) Uani 1 1 d . . . . .
C5 C 0.8605(6) 0.6249(4) 0.5207(4) 0.088(2) Uani 1 1 d . . . . .
H5A H 0.892032 0.614579 0.478826 0.132 Uiso 1 1 calc R U . . .
H5B H 0.888734 0.577225 0.555252 0.132 Uiso 1 1 calc R U . . .
H5C H 0.885753 0.684745 0.540613 0.132 Uiso 1 1 calc R U . . .
C6 C 0.7222(8) 0.6632(5) 0.6295(3) 0.099(3) Uani 1 1 d . . . . .
H6A H 0.764098 0.721039 0.629894 0.148 Uiso 1 1 calc R U . . .
H6B H 0.777078 0.614442 0.647615 0.148 Uiso 1 1 calc R U . . .
H6C H 0.664724 0.668765 0.658949 0.148 Uiso 1 1 calc R U . . .
C7 C 0.6598(7) 0.6402(4) 0.5536(3) 0.0666(17) Uani 1 1 d . . . . .
C8 C 0.5398(6) 0.6368(3) 0.5366(3) 0.0601(15) Uani 1 1 d . . . . .
H8 H 0.495534 0.648105 0.571042 0.072 Uiso 1 1 calc R U . . .
C9 C 0.4842(5) 0.6160(3) 0.4664(2) 0.0479(11) Uani 1 1 d . . . . .
C10 C 0.2637(6) 0.6238(3) 0.4661(3) 0.0627(15) Uani 1 1 d . . . . .
H10A H 0.277435 0.596062 0.513298 0.075 Uiso 1 1 calc R U . . .
H10B H 0.194266 0.594573 0.437282 0.075 Uiso 1 1 calc R U . . .
C11 C 0.2413(6) 0.7264(3) 0.4719(3) 0.0648(15) Uani 1 1 d . . . . .
H11 H 0.211579 0.758011 0.429583 0.078 Uiso 1 1 calc R U . . .
C12 C 0.7151(5) 0.4299(5) 0.3115(3) 0.0626(15) Uani 1 1 d . . . . .
C13 C 0.8365(5) 0.3938(5) 0.3464(3) 0.0777(19) Uani 1 1 d . . . . .
H13A H 0.868345 0.432214 0.387582 0.093 Uiso 1 1 calc R U . . .
H13B H 0.828773 0.330817 0.363223 0.093 Uiso 1 1 calc R U . . .
C14 C 0.9621(5) 0.4758(4) 0.2732(3) 0.0571(12) Uani 1 1 d . . . . .
H14 H 0.936988 0.532188 0.288844 0.068 Uiso 1 1 calc R U . . .
C15 C 0.9226(4) 0.3936(3) 0.2967(2) 0.0511(11) Uani 1 1 d . . . . .
C16 C 0.9626(5) 0.3106(3) 0.2739(3) 0.0593(13) Uani 1 1 d . . . . .
H16 H 0.939274 0.254449 0.290846 0.071 Uiso 1 1 calc R U . . .
O3 O -0.118(4) 0.692(2) 0.1973(19) 0.135(7) Uani 0.35 1 d D U P B -1
H3A H -0.156518 0.733089 0.211379 0.202 Uiso 0.35 1 calc R U P B -1
C17 C 0.108(6) 0.699(4) 0.285(3) 0.141(9) Uani 0.35 1 d D U P B -1
H17A H 0.151259 0.643624 0.278607 0.212 Uiso 0.35 1 calc R U P B -1
H17B H 0.076933 0.693878 0.327183 0.212 Uiso 0.35 1 calc R U P B -1
H17C H 0.159452 0.752039 0.288290 0.212 Uiso 0.35 1 calc R U P B -1
C18 C 0.004(3) 0.7113(19) 0.2194(17) 0.149(8) Uani 0.35 1 d D U P B -1
H18A H 0.006724 0.777797 0.210780 0.179 Uiso 0.35 1 calc R U P B -1
H18B H 0.036393 0.683083 0.181538 0.179 Uiso 0.35 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.27(4) 2_655 ?
Cd1 O1 2.27(4) . ?
Cd1 N1 2.273(3) . ?
Cd1 N1 2.273(3) 2_655 ?
Cd1 O2A 2.35(3) 2_655 ?
Cd1 O2A 2.35(3) . ?
Cd1 O1A 2.39(3) . ?
Cd1 O1A 2.39(3) 2_655 ?
Cd1 C12 2.738(6) 2_655 ?
Cd1 C12 2.738(6) . ?
O1 C12 1.04(4) . ?
O1A C12 1.38(4) . ?
O2 C12 1.36(5) . ?
O2A C12 1.22(2) . ?
N1 C1 1.328(6) . ?
N1 C2 1.384(6) . ?
N2 C1 1.332(5) . ?
N2 C9 1.370(8) . ?
N2 C10 1.485(6) . ?
C1 H1 0.9300 . ?
C2 C9 1.388(7) . ?
C2 C3 1.396(7) . ?
C3 C4 1.383(7) . ?
C3 H3 0.9300 . ?
C4 C7 1.419(9) . ?
C4 C5 1.505(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.520(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.357(10) . ?
C8 C9 1.398(8) . ?
C8 H8 0.9300 . ?
C10 C11 1.504(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C11 1.252(11) 7_566 ?
C11 H11 0.9300 . ?
C12 C13 1.514(7) . ?
C13 C15 1.514(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C14 1.371(12) 2_755 ?
C14 C15 1.375(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(7) . ?
C16 C16 1.385(12) 2_755 ?
C16 H16 0.9300 . ?
O3 C18 1.418(19) . ?
O3 H3A 0.8200 . ?
C17 C18 1.55(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 169(2) 2_655 . ?
O1 Cd1 N1 86.2(11) 2_655 . ?
O1 Cd1 N1 98.6(12) . . ?
O1 Cd1 N1 98.6(12) 2_655 2_655 ?
O1 Cd1 N1 86.2(11) . 2_655 ?
N1 Cd1 N1 127.50(17) . 2_655 ?
O1 Cd1 O2A 48.0(12) 2_655 2_655 ?
O1 Cd1 O2A 122.5(13) . 2_655 ?
N1 Cd1 O2A 125.4(5) . 2_655 ?
N1 Cd1 O2A 92.4(6) 2_655 2_655 ?
N1 Cd1 O2A 92.4(6) . . ?
N1 Cd1 O2A 125.4(5) 2_655 . ?
O2A Cd1 O2A 90.9(12) 2_655 . ?
N1 Cd1 O1A 93.3(8) . . ?
N1 Cd1 O1A 82.6(7) 2_655 . ?
O2A Cd1 O1A 131.9(11) 2_655 . ?
O2A Cd1 O1A 56.5(10) . . ?
O1 Cd1 O1A 10.2(10) 2_655 2_655 ?
O1 Cd1 O1A 178.8(19) . 2_655 ?
N1 Cd1 O1A 82.5(7) . 2_655 ?
N1 Cd1 O1A 93.3(8) 2_655 2_655 ?
O1 Cd1 C12 21.6(11) 2_655 2_655 ?
O1 Cd1 C12 148.8(12) . 2_655 ?
N1 Cd1 C12 104.96(15) . 2_655 ?
N1 Cd1 C12 95.12(14) 2_655 2_655 ?
O1 Cd1 C12 148.8(12) 2_655 . ?
O1 Cd1 C12 21.6(11) . . ?
N1 Cd1 C12 95.12(14) . . ?
N1 Cd1 C12 104.96(15) 2_655 . ?
O2A Cd1 C12 110.1(6) 2_655 . ?
O2A Cd1 C12 26.4(6) . . ?
O1A Cd1 C12 30.2(9) . . ?
O1A Cd1 C12 158.3(9) 2_655 . ?
C12 Cd1 C12 133.8(3) 2_655 . ?
C12 O1 Cd1 105(3) . . ?
C12 O1A Cd1 89.0(16) . . ?
C12 O2A Cd1 94.7(17) . . ?
C1 N1 C2 105.0(3) . . ?
C1 N1 Cd1 121.8(3) . . ?
C2 N1 Cd1 131.5(3) . . ?
C1 N2 C9 107.6(4) . . ?
C1 N2 C10 126.0(5) . . ?
C9 N2 C10 126.4(4) . . ?
N1 C1 N2 112.6(4) . . ?
N1 C1 H1 123.7 . . ?
N2 C1 H1 123.7 . . ?
N1 C2 C9 109.1(4) . . ?
N1 C2 C3 131.5(4) . . ?
C9 C2 C3 119.4(4) . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C7 120.3(6) . . ?
C3 C4 C5 119.4(6) . . ?
C7 C4 C5 120.3(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C4 120.7(5) . . ?
C8 C7 C6 119.6(7) . . ?
C4 C7 C6 119.7(7) . . ?
C7 C8 C9 118.7(6) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
N2 C9 C2 105.8(4) . . ?
N2 C9 C8 132.4(6) . . ?
C2 C9 C8 121.7(6) . . ?
N2 C10 C11 111.4(4) . . ?
N2 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C11 C11 C10 126.4(7) 7_566 . ?
C11 C11 H11 116.8 7_566 . ?
C10 C11 H11 116.8 . . ?
O1 C12 O2 125(4) . . ?
O2A C12 O1A 119.3(19) . . ?
O1 C12 C13 125(3) . . ?
O2A C12 C13 123.7(14) . . ?
O2 C12 C13 109(2) . . ?
O1A C12 C13 116.4(14) . . ?
O1 C12 Cd1 53(3) . . ?
O2A C12 Cd1 58.9(13) . . ?
O2 C12 Cd1 74(2) . . ?
O1A C12 Cd1 60.8(13) . . ?
C13 C12 Cd1 176.9(5) . . ?
C15 C13 C12 113.0(4) . . ?
C15 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C15 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C14 C14 C15 120.9(3) 2_755 . ?
C14 C14 H14 119.6 2_755 . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 118.7(5) . . ?
C14 C15 C13 120.8(5) . . ?
C16 C15 C13 120.5(5) . . ?
C15 C16 C16 120.4(3) . 2_755 ?
C15 C16 H16 119.8 . . ?
C16 C16 H16 119.8 2_755 . ?
C18 O3 H3A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 C17 141(4) . . ?
O3 C18 H18A 101.9 . . ?
C17 C18 H18A 101.9 . . ?
O3 C18 H18B 101.9 . . ?
C17 C18 H18B 101.9 . . ?
H18A C18 H18B 104.7 . . ?

_refine_diff_density_max         1.064
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.262

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x
_database_code_depnum_ccdc_archive 'CCDC 1963379'
loop_
_audit_author_name
_audit_author_address
tssysheng
;North China University of Science and Technology
China
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2019-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H20 Cd N2 O5'
_chemical_formula_weight         516.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.7975(8)
_cell_length_b                   11.3175(13)
_cell_length_c                   14.7971(17)
_cell_angle_alpha                70.989(2)
_cell_angle_beta                 77.811(2)
_cell_angle_gamma                87.456(2)
_cell_volume                     1051.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8216
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      23.18

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8219
_exptl_absorpt_correction_T_max  0.8879
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine--focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15054
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.969
_diffrn_reflns_theta_max         28.338
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5179
_reflns_number_gt                4892
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+0.5712P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5179
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0583
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.34258(2) 0.37483(2) 0.50268(2) 0.02943(5) Uani 1 1 d . . . . .
O1 O 0.39779(18) 0.58045(12) 0.42965(9) 0.0335(3) Uani 1 1 d . . . . .
O2 O 0.2325(2) 0.75233(12) 0.37169(9) 0.0359(3) Uani 1 1 d . . . . .
O3 O -0.09260(19) 0.58557(12) 0.37207(9) 0.0337(3) Uani 1 1 d . . . . .
O4 O -0.2193(2) 0.77278(13) 0.34409(10) 0.0395(3) Uani 1 1 d . . . . .
O5 O 0.0492(2) 0.35388(14) 0.44936(11) 0.0380(3) Uani 1 1 d . . . . .
H5A H 0.013675 0.425959 0.417330 0.057 Uiso 1 1 d R U . . .
H5B H -0.032(5) 0.322(3) 0.502(3) 0.081(11) Uiso 1 1 d . . . . .
N1 N 0.5072(2) 0.26739(15) 0.40911(11) 0.0343(3) Uani 1 1 d . . . . .
N2 N 0.6890(2) 0.10470(15) 0.39213(11) 0.0339(3) Uani 1 1 d . . . . .
C1 C 0.3205(2) 0.65902(16) 0.36156(12) 0.0276(3) Uani 1 1 d . . . . .
C2 C 0.3531(3) 0.63534(17) 0.26480(12) 0.0313(3) Uani 1 1 d . . . . .
C3 C 0.5278(3) 0.5776(2) 0.23804(15) 0.0427(4) Uani 1 1 d . . . . .
H3 H 0.606010 0.541283 0.283995 0.051 Uiso 1 1 calc R U . . .
C4 C 0.5905(4) 0.5723(3) 0.14248(19) 0.0596(6) Uani 1 1 d . . . . .
H4 H 0.704692 0.528779 0.126716 0.072 Uiso 1 1 calc R U . . .
C5 C 0.4837(4) 0.6310(3) 0.07359(17) 0.0624(7) Uani 1 1 d . . . . .
H5 H 0.529499 0.630849 0.009802 0.075 Uiso 1 1 calc R U . . .
C6 C 0.3042(3) 0.6925(2) 0.09692(14) 0.0486(5) Uani 1 1 d . . . . .
C7 C 0.2002(4) 0.7611(3) 0.02284(16) 0.0642(7) Uani 1 1 d . . . . .
H7 H 0.251551 0.765911 -0.041731 0.077 Uiso 1 1 calc R U . . .
C8 C 0.0283(4) 0.8191(3) 0.04509(17) 0.0640(7) Uani 1 1 d . . . . .
H8 H -0.031532 0.869754 -0.004583 0.077 Uiso 1 1 calc R U . . .
C9 C -0.0609(4) 0.8033(2) 0.14329(16) 0.0474(5) Uani 1 1 d . . . . .
H9 H -0.183907 0.839418 0.158149 0.057 Uiso 1 1 calc R U . . .
C10 C 0.0312(3) 0.73534(17) 0.21762(13) 0.0336(4) Uani 1 1 d . . . . .
C11 C 0.2271(3) 0.68749(18) 0.19579(12) 0.0333(4) Uani 1 1 d . . . . .
C12 C -0.0979(2) 0.69771(16) 0.31803(12) 0.0303(3) Uani 1 1 d . . . . .
C13 C 0.6470(3) 0.18895(18) 0.43956(14) 0.0340(4) Uani 1 1 d . . . . .
H13 H 0.710205 0.191600 0.488844 0.041 Uiso 1 1 calc R U . . .
C14 C 0.4531(2) 0.23154(17) 0.33557(12) 0.0304(3) Uani 1 1 d . . . . .
C15 C 0.3100(3) 0.27770(19) 0.27879(13) 0.0371(4) Uani 1 1 d . . . . .
H15 H 0.238483 0.348449 0.282783 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2762(3) 0.2161(2) 0.21615(13) 0.0406(4) Uani 1 1 d . . . . .
C17 C 0.1103(4) 0.2630(3) 0.15987(18) 0.0611(7) Uani 1 1 d . . . . .
H17A H 0.053132 0.335838 0.173757 0.092 Uiso 1 1 calc R U . . .
H17B H 0.007582 0.198844 0.179153 0.092 Uiso 1 1 calc R U . . .
H17C H 0.165231 0.283894 0.091091 0.092 Uiso 1 1 calc R U . . .
C18 C 0.3444(5) 0.0385(3) 0.1436(2) 0.0659(7) Uani 1 1 d . . . . .
H18A H 0.207017 0.008423 0.164021 0.099 Uiso 1 1 calc R U . . .
H18B H 0.432425 -0.031017 0.148208 0.099 Uiso 1 1 calc R U . . .
H18C H 0.367258 0.093278 0.077187 0.099 Uiso 1 1 calc R U . . .
C19 C 0.3865(3) 0.1093(2) 0.20907(14) 0.0426(4) Uani 1 1 d . . . . .
C20 C 0.5330(3) 0.06506(19) 0.26320(14) 0.0405(4) Uani 1 1 d . . . . .
H20 H 0.607858 -0.004124 0.258056 0.049 Uiso 1 1 calc R U . . .
C21 C 0.5638(3) 0.12858(17) 0.32587(12) 0.0315(3) Uani 1 1 d . . . . .
C22 C 0.8377(4) 0.0067(2) 0.40683(18) 0.0498(5) Uani 1 1 d . . . . .
H22A H 0.768500 -0.074080 0.429713 0.060 Uiso 0.465(14) 1 d R U P A 1
H22B H 0.926740 0.014620 0.344473 0.060 Uiso 0.465(14) 1 d R U P A 1
H22C H 0.768500 -0.074080 0.429713 0.060 Uiso 0.535(14) 1 d R U P A 2
H22D H 0.926740 0.014620 0.344473 0.060 Uiso 0.535(14) 1 d R U P A 2
C23 C 0.9104(11) -0.0129(6) 0.4961(5) 0.0369(16) Uani 0.465(14) 1 d . . P A 1
H23A H 0.818293 -0.047980 0.554431 0.044 Uiso 0.465(14) 1 calc R U P A 1
C23B C 0.9889(9) 0.0301(6) 0.4563(5) 0.0369(16) Uani 0.535(14) 1 d . . P A 2
H23B H 1.079634 0.096230 0.420622 0.044 Uiso 0.535(14) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.2292(15) . ?
Cd1 O1 2.2342(13) . ?
Cd1 O5 2.3420(13) . ?
Cd1 O4 2.3428(14) 2_566 ?
Cd1 O1 2.3515(12) 2_666 ?
Cd1 O3 2.3805(13) 2_566 ?
Cd1 C12 2.7052(18) 2_566 ?
O1 C1 1.2962(19) . ?
O2 C1 1.227(2) . ?
O3 C12 1.264(2) . ?
O4 C12 1.252(2) . ?
O5 H5A 0.8528 . ?
O5 H5B 0.83(3) . ?
N1 C13 1.319(2) . ?
N1 C14 1.398(2) . ?
N2 C13 1.346(2) . ?
N2 C21 1.385(2) . ?
N2 C22 1.461(2) . ?
C1 C2 1.510(2) . ?
C2 C3 1.377(3) . ?
C2 C11 1.434(2) . ?
C3 C4 1.408(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.355(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.413(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.424(3) . ?
C6 C11 1.429(2) . ?
C7 C8 1.347(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.407(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.428(3) . ?
C10 C12 1.493(2) . ?
C13 H13 0.9300 . ?
C14 C21 1.390(2) . ?
C14 C15 1.392(2) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9300 . ?
C16 C19 1.415(3) . ?
C16 C17 1.518(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.518(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.384(3) . ?
C20 C21 1.397(2) . ?
C20 H20 0.9300 . ?
C22 C23B 1.460(5) . ?
C22 C23 1.454(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C22 H22D 0.9700 . ?
C23 C23 1.302(14) 2_756 ?
C23 H23A 0.9300 . ?
C23B C23B 1.288(13) 2_756 ?
C23B H23B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 O1 111.25(6) . . ?
N1 Cd1 O5 89.34(5) . . ?
O1 Cd1 O5 98.57(5) . . ?
N1 Cd1 O4 106.09(5) . 2_566 ?
O1 Cd1 O4 141.37(5) . 2_566 ?
O5 Cd1 O4 91.31(5) . 2_566 ?
N1 Cd1 O1 101.01(5) . 2_666 ?
O1 Cd1 O1 76.72(5) . 2_666 ?
O5 Cd1 O1 169.59(5) . 2_666 ?
O4 Cd1 O1 86.95(5) 2_566 2_666 ?
N1 Cd1 O3 157.43(5) . 2_566 ?
O1 Cd1 O3 89.82(5) . 2_566 ?
O5 Cd1 O3 79.22(5) . 2_566 ?
O4 Cd1 O3 55.38(4) 2_566 2_566 ?
O1 Cd1 O3 91.39(5) 2_666 2_566 ?
N1 Cd1 C12 132.25(6) . 2_566 ?
O1 Cd1 C12 116.50(5) . 2_566 ?
O5 Cd1 C12 83.88(5) . 2_566 ?
O4 Cd1 C12 27.55(5) 2_566 2_566 ?
O1 Cd1 C12 89.91(5) 2_666 2_566 ?
O3 Cd1 C12 27.86(5) 2_566 2_566 ?
C1 O1 Cd1 130.60(10) . . ?
C1 O1 Cd1 125.98(10) . 2_666 ?
Cd1 O1 Cd1 103.28(5) . 2_666 ?
C12 O3 Cd1 90.50(10) . 2_566 ?
C12 O4 Cd1 92.55(11) . 2_566 ?
Cd1 O5 H5A 109.3 . . ?
Cd1 O5 H5B 102(2) . . ?
H5A O5 H5B 112.2 . . ?
C13 N1 C14 105.11(14) . . ?
C13 N1 Cd1 120.10(12) . . ?
C14 N1 Cd1 131.18(11) . . ?
C13 N2 C21 106.75(14) . . ?
C13 N2 C22 127.09(15) . . ?
C21 N2 C22 126.16(15) . . ?
O2 C1 O1 122.81(15) . . ?
O2 C1 C2 120.14(15) . . ?
O1 C1 C2 116.96(15) . . ?
C3 C2 C11 119.94(17) . . ?
C3 C2 C1 117.08(16) . . ?
C11 C2 C1 122.23(16) . . ?
C2 C3 C4 121.3(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 120.8(2) . . ?
C5 C6 C11 119.7(2) . . ?
C7 C6 C11 119.4(2) . . ?
C8 C7 C6 120.9(2) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.1(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.22(18) . . ?
C9 C10 C12 115.94(18) . . ?
C11 C10 C12 123.02(15) . . ?
C10 C11 C6 117.28(17) . . ?
C10 C11 C2 125.36(15) . . ?
C6 C11 C2 117.36(18) . . ?
O4 C12 O3 121.46(17) . . ?
O4 C12 C10 120.36(16) . . ?
O3 C12 C10 117.91(16) . . ?
O4 C12 Cd1 59.90(10) . 2_566 ?
O3 C12 Cd1 61.64(9) . 2_566 ?
C10 C12 Cd1 177.67(11) . 2_566 ?
N1 C13 N2 113.21(15) . . ?
N1 C13 H13 123.4 . . ?
N2 C13 H13 123.4 . . ?
C21 C14 C15 119.83(16) . . ?
C21 C14 N1 108.84(15) . . ?
C15 C14 N1 131.27(17) . . ?
C16 C15 C14 118.67(18) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C19 120.78(17) . . ?
C15 C16 C17 117.8(2) . . ?
C19 C16 C17 121.39(19) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C16 120.83(17) . . ?
C20 C19 C18 118.2(2) . . ?
C16 C19 C18 121.0(2) . . ?
C19 C20 C21 117.27(18) . . ?
C19 C20 H20 121.4 . . ?
C21 C20 H20 121.4 . . ?
N2 C21 C14 106.06(14) . . ?
N2 C21 C20 131.28(17) . . ?
C14 C21 C20 122.56(16) . . ?
C23B C22 N2 112.7(2) . . ?
C23 C22 N2 112.4(2) . . ?
C23 C22 H22A 94.5 . . ?
N2 C22 H22A 108.8 . . ?
C23 C22 H22B 122.9 . . ?
N2 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C23B C22 H22C 120.2 . . ?
N2 C22 H22C 108.8 . . ?
C23B C22 H22D 97.4 . . ?
N2 C22 H22D 108.8 . . ?
H22C C22 H22D 107.7 . . ?
C23 C23 C22 127.5(10) 2_756 . ?
C23 C23 H23A 116.2 2_756 . ?
C22 C23 H23A 116.2 . . ?
C23B C23B C22 127.5(9) 2_756 . ?
C23B C23B H23B 116.3 2_756 . ?
C22 C23B H23B 116.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 122.93(16) . . . . ?
Cd1 O1 C1 O2 -62.2(2) 2_666 . . . ?
Cd1 O1 C1 C2 -60.47(19) . . . . ?
Cd1 O1 C1 C2 114.40(14) 2_666 . . . ?
O2 C1 C2 C3 146.27(18) . . . . ?
O1 C1 C2 C3 -30.4(2) . . . . ?
O2 C1 C2 C11 -23.8(2) . . . . ?
O1 C1 C2 C11 159.48(15) . . . . ?
C11 C2 C3 C4 2.4(3) . . . . ?
C1 C2 C3 C4 -168.0(2) . . . . ?
C2 C3 C4 C5 3.7(4) . . . . ?
C3 C4 C5 C6 -3.2(4) . . . . ?
C4 C5 C6 C7 175.7(3) . . . . ?
C4 C5 C6 C11 -3.3(4) . . . . ?
C5 C6 C7 C8 179.6(3) . . . . ?
C11 C6 C7 C8 -1.3(4) . . . . ?
C6 C7 C8 C9 -5.8(4) . . . . ?
C7 C8 C9 C10 4.1(4) . . . . ?
C8 C9 C10 C11 4.8(3) . . . . ?
C8 C9 C10 C12 -165.1(2) . . . . ?
C9 C10 C11 C6 -11.5(3) . . . . ?
C12 C10 C11 C6 157.62(18) . . . . ?
C9 C10 C11 C2 168.19(19) . . . . ?
C12 C10 C11 C2 -22.6(3) . . . . ?
C5 C6 C11 C10 -171.1(2) . . . . ?
C7 C6 C11 C10 9.8(3) . . . . ?
C5 C6 C11 C2 9.1(3) . . . . ?
C7 C6 C11 C2 -169.9(2) . . . . ?
C3 C2 C11 C10 171.63(18) . . . . ?
C1 C2 C11 C10 -18.6(3) . . . . ?
C3 C2 C11 C6 -8.6(3) . . . . ?
C1 C2 C11 C6 161.18(17) . . . . ?
Cd1 O4 C12 O3 3.37(16) 2_566 . . . ?
Cd1 O4 C12 C10 177.32(13) 2_566 . . . ?
Cd1 O3 C12 O4 -3.31(16) 2_566 . . . ?
Cd1 O3 C12 C10 -177.41(13) 2_566 . . . ?
C9 C10 C12 O4 -41.0(2) . . . . ?
C11 C10 C12 O4 149.41(17) . . . . ?
C9 C10 C12 O3 133.16(19) . . . . ?
C11 C10 C12 O3 -36.4(2) . . . . ?
C14 N1 C13 N2 0.0(2) . . . . ?
Cd1 N1 C13 N2 160.89(13) . . . . ?
C21 N2 C13 N1 -1.0(2) . . . . ?
C22 N2 C13 N1 178.9(2) . . . . ?
C13 N1 C14 C21 1.0(2) . . . . ?
Cd1 N1 C14 C21 -156.90(13) . . . . ?
C13 N1 C14 C15 178.1(2) . . . . ?
Cd1 N1 C14 C15 20.2(3) . . . . ?
C21 C14 C15 C16 2.5(3) . . . . ?
N1 C14 C15 C16 -174.43(19) . . . . ?
C14 C15 C16 C19 -0.8(3) . . . . ?
C14 C15 C16 C17 176.13(19) . . . . ?
C15 C16 C19 C20 -1.1(3) . . . . ?
C17 C16 C19 C20 -177.9(2) . . . . ?
C15 C16 C19 C18 177.6(2) . . . . ?
C17 C16 C19 C18 0.8(3) . . . . ?
C16 C19 C20 C21 1.2(3) . . . . ?
C18 C19 C20 C21 -177.5(2) . . . . ?
C13 N2 C21 C14 1.5(2) . . . . ?
C22 N2 C21 C14 -178.34(19) . . . . ?
C13 N2 C21 C20 -174.8(2) . . . . ?
C22 N2 C21 C20 5.4(3) . . . . ?
C15 C14 C21 N2 -179.11(16) . . . . ?
N1 C14 C21 N2 -1.6(2) . . . . ?
C15 C14 C21 C20 -2.4(3) . . . . ?
N1 C14 C21 C20 175.11(18) . . . . ?
C19 C20 C21 N2 176.3(2) . . . . ?
C19 C20 C21 C14 0.5(3) . . . . ?
C13 N2 C22 C23B -19.0(5) . . . . ?
C21 N2 C22 C23B 160.9(4) . . . . ?
C13 N2 C22 C23 13.7(5) . . . . ?
C21 N2 C22 C23 -166.5(4) . . . . ?
N2 C22 C23 C23 -111.1(6) . . . 2_756 ?
N2 C22 C23B C23B 110.3(5) . . . 2_756 ?

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.066

